Reaction Details Report a problem with these data
Target
Bile acid receptor
Ligand
BDBM465566
Substrate
n/a
Meas. Tech.
Binding Assay
EC50
0.398±n/a nM
Citation
 Chao, J; Jain, R; Hu, L; Lewis, JG; Baribault, H; Caldwell, J Hormone receptor modulators for treating metabolic conditions and disorders US Patent  US10793568 Publication Date 10/6/2020 
Target
Name:
Bile acid receptor
Synonyms:
BAR | Bile acid receptor FXR | FXR | Farnesol receptor HRR-1 | HRR1 | NR1H4 | NR1H4_HUMAN | Nuclear receptor subfamily 1 group H member 4 | RIP14 | RXR-interacting protein 14 | Retinoid X receptor-interacting protein 14 | farnesoid x receptor
Type:
Nuclear Receptor
Mol. Mass.:
55916.24
Organism:
Homo sapiens (Human)
Description:
Q96RI1
Residue:
486
Sequence:
MVMQFQGLENPIQISPHCSCTPSGFFMEMMSMKPAKGVLTEQVAGPLGQNLEVEPYSQYSNVQFPQVQPQISSSSYYSNLGFYPQQPEEWYSPGIYELRRMPAETLYQGETEVAEMPVTKKPRMGASAGRIKGDELCVVCGDRASGYHYNALTCEGCKGFFRRSITKNAVYKCKNGGNCVMDMYMRRKCQECRLRKCKEMGMLAECMYTGLLTEIQCKSKRLRKNVKQHADQTVNEDSEGRDLRQVTSTTKSCREKTELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDVQ
  
Inhibitor
Name:
BDBM465566
Synonyms:
US10793568, Compound I-216
Type:
Small organic molecule
Emp. Form.:
C32H35Cl2N3O7S
Mol. Mass.:
676.607
SMILES:
CC(CCS(=O)(=O)NC(=O)c1ccc(cc1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(onc1-c1c(Cl)cccc1Cl)C1CC1)OC(C)=O |wU:20.20,22.25,wD:18.19,TLB:13:16:21.22:19,23:22:16.17:19,(-9.7,5.14,;-10.02,3.63,;-8.87,2.6,;-7.41,3.08,;-6.26,2.05,;-7.29,.91,;-5.23,3.2,;-5.11,1.02,;-3.65,1.5,;-3.33,3.01,;-2.5,.47,;-1.04,.95,;.11,-.08,;-.21,-1.58,;-1.68,-2.06,;-2.82,-1.03,;.93,-2.61,;.25,-3.85,;1.7,-3.12,;1.83,-.25,;2.13,-1.77,;3.61,-2.64,;3.06,-3.81,;3.56,-5.27,;5.07,-5.56,;5.57,-7.02,;4.69,-8.28,;5.61,-9.51,;7.07,-9.01,;7.05,-7.47,;8.28,-6.54,;9.69,-7.15,;9.88,-8.68,;10.93,-6.22,;10.74,-4.69,;9.32,-4.09,;8.09,-5.02,;6.67,-4.41,;3.15,-8.3,;1.83,-9.09,;1.8,-7.55,;-11.48,3.15,;-12.63,4.18,;-14.09,3.71,;-12.31,5.69,)|
Structure:
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